From chemistry-request@ccl.net Tue Jun 3 12:29:02 2003 Received: from monteverdi.theochem.ruhr-uni-bochum.de (monteverdi.theochem.ruhr-uni-bochum.de [134.147.125.253]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h53GT1gC003345 for ; Tue, 3 Jun 2003 12:29:02 -0400 Received: from bruckner.theochem.ruhr-uni-bochum.de (IDENT:cboehme..at..bruckner.theochem.ruhr-uni-bochum.de [134.147.125.173]) by monteverdi.theochem.ruhr-uni-bochum.de (8.11.6/8.11.0) with SMTP id h53GT0J32149 for ; Tue, 3 Jun 2003 18:29:00 +0200 Date: Tue, 3 Jun 2003 18:29:00 +0200 From: Christian Boehme To: "chemistry..at..ccl.net" Subject: CCL: Summary: Viewmol problem / IR data visualization Message-Id: <20030603182900.7c934210.Christian.Boehme..at..uni-bochum.de> X-Mailer: Sylpheed version 0.8.11claws (GTK+ 1.2.9; i686-pc-linux-gnu) Mime-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id h53GT2gC003348 Dear all, this is the summary for the following original questions: [I want to use Viewmol for IR data visualization, because it imitates the look of experimental spectra. I compiled version 2.3 from the sourceforge website without problems (the binaries did not work for me). However, each file loading attempt, including the contained examples, results in a "wrong file type error", even if I specify the type on the command line. Does anyone have an idea what's wrong? Alternatively, does anyone know another program which shows Gaussian98 calculated IR spectra in a way resembling an experimental spectrum, preferably under Linux? I think this question has been asked before, but I did not find it in the archives. WebMO is not a good solution for me, because of the webserver requirements.] 1. Regarding viewmol it was suggested to try setting the system language of my linux box to English, which did not help. 2. As alternatives for IR specra visualization I got the following recommendations: - SWizard (Windows NT/2000/XP): http://www.obbligato.com/software/swizard/ (Looks nice, but I did not test it because it is for Windows only) - MOLDRAW (Windows): http://www.chimifm.unito.it/fisica/moldraw/avail.html (Also not tested) - From CCL: http://www.ccl.net/cca/software/SOURCES/C/IR-spectrum/index.shtml (Together with a little bit of perl scripting and Grace (http://plasma-gate.weizmann.ac.il/Grace/) this is what I ended up using) Here are the (slightly shortened) original answers: > From Matthias Mann : [Hi Christian, in my case the same problem was due to an different language environment. I compiled Viewmol 2.3 under SuSE Linux 8.0 (english environment) and it doesn't run under the complete same installation with german environment. Changing the system language solved the problem. Generally, the program seems to be very sensitive to installation changes, e.g. the path to the executables and convert scripts. So I had the same error also in case of changing the installation path, although I adjusted the VIEWMOLPATH variable. You should try to compile, install and use the program on the same system with default path structure. Matthias -- Dr. Matthias Mann Fachrichtung Chemie, TU Dresden, D-01062 Dresden Tel./Fax: +49 (351) 463-34286 Email: Matthias.Mann..at..chemie.tu-dresden.de] > From "S. I. Gorelsky" : [Hello, This program can help: http://www.obbligato.com/software/swizard/ it will process G98 files with IR data. With regards, S. Gorelsky] > From Bartolomeo Civalleri : [Dear Christian, I would like to suggest you to try the MOLDRAW program, available free of charge, from: http://www.chimifm.unito.it/fisica/moldraw/avail.html You can import a G98 frequency calculation output and then you can both animate the vibrational normal modes and simulate either a IR or a Raman spectra. All the best Mimmo Dr Bartolomeo Civalleri Dipartimento di Chimica IFM, Universita' di Torino Via P. Giuria 7 I-10125 Torino (Italy) Phone: +39-011-6707564 Fax: +39-011-6707855 E-mail: bartolomeo.civalleri..at..unito.it] From: "Jeremy R. Greenwood" : [Hi Christian, I use a trivial amount of scripting and spectrum.c http://www.ccl.net/cca/software/SOURCES/C/IR-spectrum/index.shtml to create discrete data, then paste the output into a spreadsheet and graph it. Works for me. You should be able to do it with gnu/Linux. Hope this helps, Jeremy ---------------------------------------------------------------------- Jeremy Greenwood jeremy..at..greenwood.net Department of Medicinal Chemistry bh +45 35306117 The Danish University of Pharmaceutical Sciences fx +45 35306040 Universitetsparken 2, DK-2100 Copenhagen, Denmark ah +45 32598030 ---------------------------------------------------------------------- ] -- Dr. Christian Boehme Lehrstuhl f|r theoretische Chemie Private: Ruhr-Universitdt Bochum Dorstener Str. 40 44780 Bochum 44787 Bochum Germany Germany email:Christian.Boehme..at..theochem.uni-bochum.de email:ChristianBoehme..at..web.de phone:+49-(0)234-32 22121 phone:+49-(0)234-3243655 fax: +49-(0)234-32 14045 fax: +49-(0)234-3246741